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Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor
The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The g...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9627448/ https://www.ncbi.nlm.nih.gov/pubmed/36340512 http://dx.doi.org/10.1098/rsos.220778 |
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author | Ahmed, Mohammad Tanvir Islam, Shariful Ahmed, Farid |
author_facet | Ahmed, Mohammad Tanvir Islam, Shariful Ahmed, Farid |
author_sort | Ahmed, Mohammad Tanvir |
collection | PubMed |
description | The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The gas-sensing ability of the modelled MBCN structure was also studied for methane, hydrogen sulfide, ammonia, phosgene and methanol gases. The negative adsorption energy and alteration of electronic bandgap verified that MBCN is very sensitive toward the selected gases. The complex structures showed a high absorption coefficient with strong chemical potential and 7 ps–0.3 ms recovery time. The negative change in entropy signifies that all the complex structures were thermodynamically stable. Among the selected gases, the MBCN showed the strongest interaction with methanol gas. |
format | Online Article Text |
id | pubmed-9627448 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | The Royal Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-96274482022-11-04 Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor Ahmed, Mohammad Tanvir Islam, Shariful Ahmed, Farid R Soc Open Sci Chemistry The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The gas-sensing ability of the modelled MBCN structure was also studied for methane, hydrogen sulfide, ammonia, phosgene and methanol gases. The negative adsorption energy and alteration of electronic bandgap verified that MBCN is very sensitive toward the selected gases. The complex structures showed a high absorption coefficient with strong chemical potential and 7 ps–0.3 ms recovery time. The negative change in entropy signifies that all the complex structures were thermodynamically stable. Among the selected gases, the MBCN showed the strongest interaction with methanol gas. The Royal Society 2022-11-02 /pmc/articles/PMC9627448/ /pubmed/36340512 http://dx.doi.org/10.1098/rsos.220778 Text en © 2022 The Authors. https://creativecommons.org/licenses/by/4.0/Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, provided the original author and source are credited. |
spellingShingle | Chemistry Ahmed, Mohammad Tanvir Islam, Shariful Ahmed, Farid Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title | Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title_full | Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title_fullStr | Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title_full_unstemmed | Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title_short | Density functional theory study of Mobius boron-carbon-nitride as potential CH(4), H(2)S, NH(3), COCl(2) and CH(3)OH gas sensor |
title_sort | density functional theory study of mobius boron-carbon-nitride as potential ch(4), h(2)s, nh(3), cocl(2) and ch(3)oh gas sensor |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9627448/ https://www.ncbi.nlm.nih.gov/pubmed/36340512 http://dx.doi.org/10.1098/rsos.220778 |
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